USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 275 hydrogens (7 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 22 DNP H2 : A 22 DNP N : A 21 MET C :(H bumps) USER MOD NoAdj-H: A 22 DNP H : A 22 DNP N : A 21 MET C :(H bumps) USER MOD Set 1.1: A 16 GLN : amide:sc= -0.729 K(o=-1.3,f=-3.3!) USER MOD Set 1.2: A 20 SER OG : rot -110:sc= -0.594 USER MOD Single : A 1 ARG N :NH3+ -121:sc= 0.171 (180deg=-0.876) USER MOD Single : A 2 SER OG : rot -20:sc= 0.222! USER MOD Single : A 6 THR OG1 : rot -43:sc= 0.858 USER MOD Single : A 9 LYS NZ :NH3+ 153:sc= -0.0213 (180deg=-0.653) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -137:sc= 0.47 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl 149:sc= -5.48! (180deg=-10.4!) USER MOD Single : A 22 DNP NG :NH3+ -120:sc= 0.82 (180deg=-0.976) USER MOD Single : A 23 TYR OH : rot 180:sc= 0.401 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -145:sc= -0.394 (180deg=-1.87!) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.339 USER MOD Single : A 34 THR OG1 : rot 144:sc= -1.67! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.802 18.779 -1.237 1.00 1.00 N ATOM 2 CA ARG A 1 -1.524 17.507 -1.973 1.00 1.00 C ATOM 3 C ARG A 1 -2.244 16.443 -1.150 1.00 1.00 C ATOM 4 O ARG A 1 -2.408 16.653 0.036 1.00 1.00 O ATOM 5 CB ARG A 1 0.002 17.182 -2.003 1.00 1.00 C ATOM 6 CG ARG A 1 0.810 17.944 -3.099 1.00 1.00 C ATOM 7 CD ARG A 1 0.723 19.491 -3.034 1.00 1.00 C ATOM 8 NE ARG A 1 1.736 20.015 -4.009 1.00 1.00 N ATOM 9 CZ ARG A 1 1.353 20.618 -5.097 1.00 1.00 C ATOM 10 NH1 ARG A 1 1.072 19.871 -6.120 1.00 1.00 N ATOM 11 NH2 ARG A 1 1.273 21.912 -5.088 1.00 1.00 N ATOM 0 H1 ARG A 1 -2.292 19.445 -1.868 1.00 1.00 H new ATOM 0 H2 ARG A 1 -2.402 18.578 -0.412 1.00 1.00 H new ATOM 0 H3 ARG A 1 -0.905 19.199 -0.919 1.00 1.00 H new ATOM 0 HA ARG A 1 -1.852 17.564 -3.011 1.00 1.00 H new ATOM 0 HB2 ARG A 1 0.429 17.416 -1.028 1.00 1.00 H new ATOM 0 HB3 ARG A 1 0.128 16.110 -2.157 1.00 1.00 H new ATOM 0 HG2 ARG A 1 1.857 17.652 -3.023 1.00 1.00 H new ATOM 0 HG3 ARG A 1 0.459 17.618 -4.078 1.00 1.00 H new ATOM 0 HD2 ARG A 1 -0.279 19.835 -3.293 1.00 1.00 H new ATOM 0 HD3 ARG A 1 0.933 19.850 -2.026 1.00 1.00 H new ATOM 0 HE ARG A 1 2.731 19.898 -3.818 1.00 1.00 H new ATOM 0 HH11 ARG A 1 1.156 18.857 -6.049 1.00 1.00 H new ATOM 0 HH12 ARG A 1 0.767 20.298 -6.995 1.00 1.00 H new ATOM 0 HH21 ARG A 1 1.507 22.432 -4.242 1.00 1.00 H new ATOM 0 HH22 ARG A 1 0.976 22.410 -5.927 1.00 1.00 H new ATOM 27 N SER A 2 -2.655 15.357 -1.743 1.00 1.00 N ATOM 28 CA SER A 2 -3.360 14.307 -0.948 1.00 1.00 C ATOM 29 C SER A 2 -3.119 12.960 -1.622 1.00 1.00 C ATOM 30 O SER A 2 -2.826 12.922 -2.803 1.00 1.00 O ATOM 31 CB SER A 2 -4.857 14.651 -0.919 1.00 1.00 C ATOM 32 OG SER A 2 -4.914 15.953 -0.341 1.00 1.00 O ATOM 0 H SER A 2 -2.536 15.150 -2.735 1.00 1.00 H new ATOM 0 HA SER A 2 -2.991 14.260 0.076 1.00 1.00 H new ATOM 0 HB2 SER A 2 -5.285 14.643 -1.921 1.00 1.00 H new ATOM 0 HB3 SER A 2 -5.419 13.929 -0.326 1.00 1.00 H new ATOM 0 HG SER A 2 -4.087 16.127 0.155 1.00 1.00 H new ATOM 38 N CYS A 3 -3.239 11.907 -0.866 1.00 1.00 N ATOM 39 CA CYS A 3 -3.032 10.551 -1.415 1.00 1.00 C ATOM 40 C CYS A 3 -3.948 9.665 -0.574 1.00 1.00 C ATOM 41 O CYS A 3 -3.936 9.768 0.639 1.00 1.00 O ATOM 42 CB CYS A 3 -1.556 10.217 -1.250 1.00 1.00 C ATOM 43 SG CYS A 3 -0.848 10.101 0.417 1.00 1.00 S ATOM 0 H CYS A 3 -3.476 11.935 0.126 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.267 10.430 -2.472 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -1.379 9.263 -1.747 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -0.987 10.971 -1.795 1.00 1.00 H new ATOM 48 N ILE A 4 -4.724 8.838 -1.213 1.00 1.00 N ATOM 49 CA ILE A 4 -5.639 7.943 -0.472 1.00 1.00 C ATOM 50 C ILE A 4 -5.447 6.514 -0.945 1.00 1.00 C ATOM 51 O ILE A 4 -4.975 6.279 -2.048 1.00 1.00 O ATOM 52 CB ILE A 4 -7.100 8.464 -0.721 1.00 1.00 C ATOM 53 CG1 ILE A 4 -7.475 8.614 -2.247 1.00 1.00 C ATOM 54 CG2 ILE A 4 -7.243 9.855 -0.068 1.00 1.00 C ATOM 55 CD1 ILE A 4 -7.843 7.257 -2.910 1.00 1.00 C ATOM 0 H ILE A 4 -4.761 8.746 -2.228 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.435 7.948 0.599 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.771 7.721 -0.290 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -8.315 9.301 -2.345 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -6.636 9.059 -2.781 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -8.253 10.232 -0.232 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -7.054 9.775 1.003 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -6.523 10.542 -0.513 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -8.092 7.420 -3.959 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -6.995 6.576 -2.840 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -8.701 6.822 -2.397 1.00 1.00 H new ATOM 67 N ASP A 5 -5.820 5.611 -0.089 1.00 1.00 N ATOM 68 CA ASP A 5 -5.718 4.165 -0.383 1.00 1.00 C ATOM 69 C ASP A 5 -6.916 3.859 -1.265 1.00 1.00 C ATOM 70 O ASP A 5 -7.879 4.600 -1.307 1.00 1.00 O ATOM 71 CB ASP A 5 -5.887 3.295 0.856 1.00 1.00 C ATOM 72 CG ASP A 5 -4.931 3.704 1.948 1.00 1.00 C ATOM 73 OD1 ASP A 5 -3.762 3.538 1.716 1.00 1.00 O ATOM 74 OD2 ASP A 5 -5.365 4.160 2.984 1.00 1.00 O ATOM 0 H ASP A 5 -6.203 5.826 0.831 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.740 3.958 -0.818 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.912 3.372 1.220 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -5.719 2.250 0.595 1.00 1.00 H new ATOM 79 N THR A 6 -6.809 2.774 -1.956 1.00 1.00 N ATOM 80 CA THR A 6 -7.921 2.356 -2.856 1.00 1.00 C ATOM 81 C THR A 6 -7.791 0.846 -2.975 1.00 1.00 C ATOM 82 O THR A 6 -8.125 0.247 -3.981 1.00 1.00 O ATOM 83 CB THR A 6 -7.720 3.127 -4.181 1.00 1.00 C ATOM 84 OG1 THR A 6 -8.688 2.640 -5.093 1.00 1.00 O ATOM 85 CG2 THR A 6 -6.374 2.840 -4.860 1.00 1.00 C ATOM 0 H THR A 6 -6.002 2.151 -1.943 1.00 1.00 H new ATOM 0 HA THR A 6 -8.929 2.581 -2.508 1.00 1.00 H new ATOM 0 HB THR A 6 -7.786 4.189 -3.944 1.00 1.00 H new ATOM 0 HG1 THR A 6 -8.736 1.663 -5.028 1.00 1.00 H new ATOM 0 HG21 THR A 6 -6.302 3.415 -5.783 1.00 1.00 H new ATOM 0 HG22 THR A 6 -5.561 3.124 -4.192 1.00 1.00 H new ATOM 0 HG23 THR A 6 -6.301 1.777 -5.088 1.00 1.00 H new ATOM 93 N ILE A 7 -7.300 0.305 -1.898 1.00 1.00 N ATOM 94 CA ILE A 7 -7.081 -1.161 -1.807 1.00 1.00 C ATOM 95 C ILE A 7 -7.625 -1.666 -0.452 1.00 1.00 C ATOM 96 O ILE A 7 -7.695 -0.901 0.490 1.00 1.00 O ATOM 97 CB ILE A 7 -5.558 -1.305 -1.990 1.00 1.00 C ATOM 98 CG1 ILE A 7 -5.096 -2.748 -2.170 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.846 -0.723 -0.764 1.00 1.00 C ATOM 100 CD1 ILE A 7 -5.537 -3.282 -3.560 1.00 1.00 C ATOM 0 H ILE A 7 -7.037 0.827 -1.062 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.602 -1.765 -2.550 1.00 1.00 H new ATOM 0 HB ILE A 7 -5.306 -0.766 -2.903 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -4.011 -2.805 -2.078 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.516 -3.373 -1.382 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.768 -0.822 -0.888 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -5.104 0.331 -0.660 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -5.160 -1.263 0.129 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -5.202 -4.313 -3.677 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -6.624 -3.243 -3.637 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -5.096 -2.666 -4.343 1.00 1.00 H new ATOM 112 N PRO A 8 -8.002 -2.916 -0.349 1.00 1.00 N ATOM 113 CA PRO A 8 -8.045 -3.665 0.929 1.00 1.00 C ATOM 114 C PRO A 8 -6.663 -3.777 1.549 1.00 1.00 C ATOM 115 O PRO A 8 -5.760 -4.343 0.967 1.00 1.00 O ATOM 116 CB PRO A 8 -8.654 -5.041 0.597 1.00 1.00 C ATOM 117 CG PRO A 8 -8.102 -5.213 -0.830 1.00 1.00 C ATOM 118 CD PRO A 8 -8.454 -3.852 -1.417 1.00 1.00 C ATOM 0 HA PRO A 8 -8.651 -3.151 1.675 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.317 -5.825 1.276 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.744 -5.038 0.629 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -7.029 -5.407 -0.841 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.580 -6.034 -1.365 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -7.939 -3.671 -2.360 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -9.522 -3.758 -1.614 1.00 1.00 H new ATOM 126 N LYS A 9 -6.533 -3.228 2.729 1.00 1.00 N ATOM 127 CA LYS A 9 -5.234 -3.267 3.472 1.00 1.00 C ATOM 128 C LYS A 9 -4.798 -4.723 3.560 1.00 1.00 C ATOM 129 O LYS A 9 -3.642 -5.064 3.660 1.00 1.00 O ATOM 130 CB LYS A 9 -5.440 -2.710 4.885 1.00 1.00 C ATOM 131 CG LYS A 9 -4.088 -2.690 5.641 1.00 1.00 C ATOM 132 CD LYS A 9 -3.878 -3.918 6.533 1.00 1.00 C ATOM 133 CE LYS A 9 -2.362 -4.167 6.697 1.00 1.00 C ATOM 134 NZ LYS A 9 -1.575 -2.893 6.822 1.00 1.00 N ATOM 0 H LYS A 9 -7.286 -2.745 3.219 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.479 -2.669 2.962 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -5.853 -1.703 4.833 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -6.161 -3.323 5.426 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -3.275 -2.631 4.917 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -4.035 -1.790 6.254 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -4.341 -3.760 7.507 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -4.357 -4.791 6.090 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -2.193 -4.782 7.581 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -1.996 -4.733 5.840 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -0.705 -3.074 7.363 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.327 -2.544 5.874 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.147 -2.178 7.315 1.00 1.00 H new ATOM 148 N SER A 10 -5.803 -5.540 3.525 1.00 1.00 N ATOM 149 CA SER A 10 -5.610 -7.017 3.599 1.00 1.00 C ATOM 150 C SER A 10 -4.569 -7.416 2.539 1.00 1.00 C ATOM 151 O SER A 10 -3.788 -8.330 2.721 1.00 1.00 O ATOM 152 CB SER A 10 -6.960 -7.714 3.334 1.00 1.00 C ATOM 153 OG SER A 10 -6.786 -9.013 3.888 1.00 1.00 O ATOM 0 H SER A 10 -6.776 -5.244 3.446 1.00 1.00 H new ATOM 0 HA SER A 10 -5.255 -7.319 4.584 1.00 1.00 H new ATOM 0 HB2 SER A 10 -7.784 -7.183 3.810 1.00 1.00 H new ATOM 0 HB3 SER A 10 -7.184 -7.760 2.268 1.00 1.00 H new ATOM 0 HG SER A 10 -7.607 -9.534 3.765 1.00 1.00 H new ATOM 159 N ARG A 11 -4.571 -6.707 1.432 1.00 1.00 N ATOM 160 CA ARG A 11 -3.601 -7.021 0.367 1.00 1.00 C ATOM 161 C ARG A 11 -2.294 -6.399 0.805 1.00 1.00 C ATOM 162 O ARG A 11 -1.242 -6.949 0.558 1.00 1.00 O ATOM 163 CB ARG A 11 -4.067 -6.394 -0.949 1.00 1.00 C ATOM 164 CG ARG A 11 -3.410 -7.135 -2.126 1.00 1.00 C ATOM 165 CD ARG A 11 -3.897 -8.597 -2.159 1.00 1.00 C ATOM 166 NE ARG A 11 -3.064 -9.326 -3.169 1.00 1.00 N ATOM 167 CZ ARG A 11 -3.598 -9.933 -4.190 1.00 1.00 C ATOM 168 NH1 ARG A 11 -4.352 -10.963 -3.947 1.00 1.00 N ATOM 169 NH2 ARG A 11 -3.345 -9.472 -5.377 1.00 1.00 N ATOM 0 H ARG A 11 -5.204 -5.932 1.234 1.00 1.00 H new ATOM 0 HA ARG A 11 -3.499 -8.095 0.209 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -5.153 -6.452 -1.028 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -3.801 -5.337 -0.976 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -3.657 -6.638 -3.064 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.325 -7.106 -2.026 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -3.797 -9.057 -1.176 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -4.953 -8.644 -2.427 1.00 1.00 H new ATOM 0 HE ARG A 11 -2.051 -9.347 -3.054 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -4.506 -11.267 -2.986 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -4.790 -11.468 -4.718 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -2.743 -8.656 -5.490 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -3.748 -9.925 -6.197 1.00 1.00 H new ATOM 183 N CYS A 12 -2.373 -5.275 1.461 1.00 1.00 N ATOM 184 CA CYS A 12 -1.100 -4.637 1.910 1.00 1.00 C ATOM 185 C CYS A 12 -0.826 -5.098 3.339 1.00 1.00 C ATOM 186 O CYS A 12 -0.520 -4.346 4.253 1.00 1.00 O ATOM 187 CB CYS A 12 -1.221 -3.095 1.834 1.00 1.00 C ATOM 188 SG CYS A 12 -0.209 -2.402 0.508 1.00 1.00 S ATOM 0 H CYS A 12 -3.233 -4.782 1.701 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.273 -4.930 1.264 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.264 -2.820 1.676 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.918 -2.660 2.786 1.00 1.00 H new ATOM 193 N THR A 13 -0.963 -6.402 3.431 1.00 1.00 N ATOM 194 CA THR A 13 -0.736 -7.103 4.723 1.00 1.00 C ATOM 195 C THR A 13 0.746 -6.934 4.966 1.00 1.00 C ATOM 196 O THR A 13 1.487 -6.662 4.048 1.00 1.00 O ATOM 197 CB THR A 13 -1.173 -8.610 4.589 1.00 1.00 C ATOM 198 OG1 THR A 13 -0.650 -9.265 5.740 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.598 -9.326 3.372 1.00 1.00 C ATOM 0 H THR A 13 -1.225 -7.010 2.655 1.00 1.00 H new ATOM 0 HA THR A 13 -1.316 -6.709 5.558 1.00 1.00 H new ATOM 0 HB THR A 13 -2.258 -8.639 4.488 1.00 1.00 H new ATOM 0 HG1 THR A 13 -0.268 -10.129 5.479 1.00 1.00 H new ATOM 0 HG21 THR A 13 -0.949 -10.358 3.357 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.924 -8.819 2.464 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.491 -9.314 3.424 1.00 1.00 H new ATOM 207 N ALA A 14 1.142 -7.101 6.182 1.00 1.00 N ATOM 208 CA ALA A 14 2.571 -6.959 6.605 1.00 1.00 C ATOM 209 C ALA A 14 3.537 -7.571 5.599 1.00 1.00 C ATOM 210 O ALA A 14 4.642 -7.124 5.368 1.00 1.00 O ATOM 211 CB ALA A 14 2.725 -7.634 7.977 1.00 1.00 C ATOM 0 H ALA A 14 0.511 -7.342 6.946 1.00 1.00 H new ATOM 0 HA ALA A 14 2.820 -5.899 6.662 1.00 1.00 H new ATOM 0 HB1 ALA A 14 3.759 -7.546 8.312 1.00 1.00 H new ATOM 0 HB2 ALA A 14 2.068 -7.148 8.698 1.00 1.00 H new ATOM 0 HB3 ALA A 14 2.458 -8.688 7.896 1.00 1.00 H new ATOM 217 N PHE A 15 3.017 -8.609 5.028 1.00 1.00 N ATOM 218 CA PHE A 15 3.755 -9.414 4.010 1.00 1.00 C ATOM 219 C PHE A 15 3.986 -8.625 2.716 1.00 1.00 C ATOM 220 O PHE A 15 5.050 -8.635 2.126 1.00 1.00 O ATOM 221 CB PHE A 15 2.935 -10.687 3.681 1.00 1.00 C ATOM 222 CG PHE A 15 2.176 -11.270 4.897 1.00 1.00 C ATOM 223 CD1 PHE A 15 2.578 -11.080 6.211 1.00 1.00 C ATOM 224 CD2 PHE A 15 1.033 -12.012 4.660 1.00 1.00 C ATOM 225 CE1 PHE A 15 1.851 -11.613 7.254 1.00 1.00 C ATOM 226 CE2 PHE A 15 0.306 -12.545 5.703 1.00 1.00 C ATOM 227 CZ PHE A 15 0.714 -12.345 7.000 1.00 1.00 C ATOM 0 H PHE A 15 2.077 -8.951 5.227 1.00 1.00 H new ATOM 0 HA PHE A 15 4.728 -9.673 4.428 1.00 1.00 H new ATOM 0 HB2 PHE A 15 2.218 -10.453 2.894 1.00 1.00 H new ATOM 0 HB3 PHE A 15 3.606 -11.448 3.284 1.00 1.00 H new ATOM 0 HD1 PHE A 15 3.470 -10.508 6.419 1.00 1.00 H new ATOM 0 HD2 PHE A 15 0.706 -12.176 3.644 1.00 1.00 H new ATOM 0 HE1 PHE A 15 2.175 -11.456 8.272 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.585 -13.120 5.501 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.144 -12.761 7.817 1.00 1.00 H new ATOM 237 N GLN A 16 2.954 -7.927 2.330 1.00 1.00 N ATOM 238 CA GLN A 16 3.032 -7.121 1.061 1.00 1.00 C ATOM 239 C GLN A 16 3.409 -5.675 1.337 1.00 1.00 C ATOM 240 O GLN A 16 3.885 -4.985 0.460 1.00 1.00 O ATOM 241 CB GLN A 16 1.667 -7.194 0.358 1.00 1.00 C ATOM 242 CG GLN A 16 1.174 -8.646 0.430 1.00 1.00 C ATOM 243 CD GLN A 16 0.671 -9.191 -0.908 1.00 1.00 C ATOM 244 OE1 GLN A 16 -0.381 -8.868 -1.420 1.00 1.00 O ATOM 245 NE2 GLN A 16 1.403 -10.044 -1.542 1.00 1.00 N ATOM 0 H GLN A 16 2.065 -7.874 2.827 1.00 1.00 H new ATOM 0 HA GLN A 16 3.811 -7.536 0.422 1.00 1.00 H new ATOM 0 HB2 GLN A 16 0.954 -6.525 0.840 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.755 -6.872 -0.680 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.986 -9.279 0.788 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.371 -8.712 1.164 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.295 -10.343 -1.148 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.090 -10.419 -2.437 1.00 1.00 H new ATOM 254 N CYS A 17 3.180 -5.271 2.551 1.00 1.00 N ATOM 255 CA CYS A 17 3.503 -3.861 2.975 1.00 1.00 C ATOM 256 C CYS A 17 5.025 -3.622 2.835 1.00 1.00 C ATOM 257 O CYS A 17 5.560 -2.530 2.842 1.00 1.00 O ATOM 258 CB CYS A 17 3.097 -3.655 4.414 1.00 1.00 C ATOM 259 SG CYS A 17 3.003 -1.938 4.995 1.00 1.00 S ATOM 0 H CYS A 17 2.779 -5.855 3.284 1.00 1.00 H new ATOM 0 HA CYS A 17 2.959 -3.160 2.342 1.00 1.00 H new ATOM 0 HB2 CYS A 17 2.122 -4.119 4.562 1.00 1.00 H new ATOM 0 HB3 CYS A 17 3.804 -4.191 5.047 1.00 1.00 H new ATOM 264 N LYS A 18 5.690 -4.726 2.729 1.00 1.00 N ATOM 265 CA LYS A 18 7.157 -4.730 2.563 1.00 1.00 C ATOM 266 C LYS A 18 7.533 -5.263 1.160 1.00 1.00 C ATOM 267 O LYS A 18 8.322 -4.639 0.469 1.00 1.00 O ATOM 268 CB LYS A 18 7.736 -5.601 3.676 1.00 1.00 C ATOM 269 CG LYS A 18 8.084 -4.689 4.880 1.00 1.00 C ATOM 270 CD LYS A 18 8.836 -5.495 5.967 1.00 1.00 C ATOM 271 CE LYS A 18 9.332 -4.495 7.035 1.00 1.00 C ATOM 272 NZ LYS A 18 10.114 -5.207 8.081 1.00 1.00 N ATOM 0 H LYS A 18 5.265 -5.653 2.751 1.00 1.00 H new ATOM 0 HA LYS A 18 7.567 -3.723 2.635 1.00 1.00 H new ATOM 0 HB2 LYS A 18 7.017 -6.364 3.974 1.00 1.00 H new ATOM 0 HB3 LYS A 18 8.627 -6.122 3.325 1.00 1.00 H new ATOM 0 HG2 LYS A 18 8.700 -3.854 4.546 1.00 1.00 H new ATOM 0 HG3 LYS A 18 7.172 -4.265 5.299 1.00 1.00 H new ATOM 0 HD2 LYS A 18 8.177 -6.238 6.416 1.00 1.00 H new ATOM 0 HD3 LYS A 18 9.676 -6.035 5.530 1.00 1.00 H new ATOM 0 HE2 LYS A 18 9.950 -3.729 6.567 1.00 1.00 H new ATOM 0 HE3 LYS A 18 8.482 -3.986 7.489 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 10.442 -4.525 8.794 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 9.513 -5.922 8.538 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 10.935 -5.673 7.644 1.00 1.00 H new ATOM 286 N HIS A 19 6.956 -6.374 0.770 1.00 1.00 N ATOM 287 CA HIS A 19 7.262 -6.979 -0.573 1.00 1.00 C ATOM 288 C HIS A 19 6.351 -6.692 -1.793 1.00 1.00 C ATOM 289 O HIS A 19 6.789 -6.947 -2.897 1.00 1.00 O ATOM 290 CB HIS A 19 7.339 -8.507 -0.387 1.00 1.00 C ATOM 291 CG HIS A 19 8.502 -8.871 0.529 1.00 1.00 C ATOM 292 ND1 HIS A 19 9.729 -8.847 0.109 1.00 1.00 N ATOM 293 CD2 HIS A 19 8.449 -9.255 1.843 1.00 1.00 C ATOM 294 CE1 HIS A 19 10.372 -9.217 1.182 1.00 1.00 C ATOM 295 NE2 HIS A 19 9.668 -9.477 2.257 1.00 1.00 N ATOM 0 H HIS A 19 6.279 -6.895 1.327 1.00 1.00 H new ATOM 0 HA HIS A 19 8.187 -6.475 -0.855 1.00 1.00 H new ATOM 0 HB2 HIS A 19 6.405 -8.876 0.036 1.00 1.00 H new ATOM 0 HB3 HIS A 19 7.464 -8.992 -1.355 1.00 1.00 H new ATOM 0 HD2 HIS A 19 7.552 -9.357 2.436 1.00 1.00 H new ATOM 0 HE1 HIS A 19 11.448 -9.306 1.185 1.00 1.00 H new ATOM 0 HE2 HIS A 19 9.989 -9.775 3.178 1.00 1.00 H new ATOM 303 N SER A 20 5.155 -6.184 -1.663 1.00 1.00 N ATOM 304 CA SER A 20 4.339 -5.947 -2.911 1.00 1.00 C ATOM 305 C SER A 20 4.270 -4.471 -3.328 1.00 1.00 C ATOM 306 O SER A 20 3.243 -3.816 -3.217 1.00 1.00 O ATOM 307 CB SER A 20 2.933 -6.442 -2.686 1.00 1.00 C ATOM 308 OG SER A 20 3.070 -7.798 -2.254 1.00 1.00 O ATOM 0 H SER A 20 4.710 -5.927 -0.782 1.00 1.00 H new ATOM 0 HA SER A 20 4.838 -6.490 -3.714 1.00 1.00 H new ATOM 0 HB2 SER A 20 2.421 -5.841 -1.935 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.344 -6.379 -3.601 1.00 1.00 H new ATOM 0 HG SER A 20 2.748 -8.400 -2.957 1.00 1.00 H new ATOM 314 N MET A 21 5.394 -4.009 -3.801 1.00 1.00 N ATOM 315 CA MET A 21 5.603 -2.597 -4.287 1.00 1.00 C ATOM 316 C MET A 21 4.732 -2.384 -5.542 1.00 1.00 C ATOM 317 O MET A 21 5.183 -2.299 -6.669 1.00 1.00 O ATOM 318 CB MET A 21 7.129 -2.476 -4.589 1.00 1.00 C ATOM 319 CG MET A 21 7.644 -1.070 -4.971 1.00 1.00 C ATOM 320 SD MET A 21 8.076 0.052 -3.617 1.00 1.00 S ATOM 321 CE MET A 21 6.625 1.127 -3.663 1.00 1.00 C ATOM 0 H MET A 21 6.232 -4.585 -3.878 1.00 1.00 H new ATOM 0 HA MET A 21 5.313 -1.835 -3.563 1.00 1.00 H new ATOM 0 HB2 MET A 21 7.679 -2.814 -3.711 1.00 1.00 H new ATOM 0 HB3 MET A 21 7.372 -3.161 -5.401 1.00 1.00 H new ATOM 0 HG2 MET A 21 8.525 -1.193 -5.601 1.00 1.00 H new ATOM 0 HG3 MET A 21 6.881 -0.585 -5.580 1.00 1.00 H new ATOM 0 HE1 MET A 21 6.412 1.494 -2.659 1.00 1.00 H new ATOM 0 HE2 MET A 21 6.819 1.972 -4.324 1.00 1.00 H new ATOM 0 HE3 MET A 21 5.768 0.565 -4.034 1.00 1.00 H new HETATM 331 N DNP A 22 3.465 -2.338 -5.282 1.00 1.00 N HETATM 332 CA DNP A 22 2.367 -2.133 -6.264 1.00 1.00 C HETATM 333 CB DNP A 22 2.056 -3.449 -7.001 1.00 1.00 C HETATM 334 NG DNP A 22 3.266 -3.900 -7.771 1.00 1.00 N HETATM 335 C DNP A 22 1.230 -1.717 -5.322 1.00 1.00 C HETATM 336 O DNP A 22 0.676 -0.644 -5.465 1.00 1.00 O HETATM 0 HG3 DNP A 22 3.037 -3.954 -8.764 1.00 1.00 H new HETATM 0 HG2 DNP A 22 4.025 -3.233 -7.634 1.00 1.00 H new HETATM 0 HG1 DNP A 22 3.558 -4.819 -7.439 1.00 1.00 H new HETATM 0 HB3 DNP A 22 1.762 -4.217 -6.285 1.00 1.00 H new HETATM 0 HB2 DNP A 22 1.214 -3.307 -7.679 1.00 1.00 H new HETATM 0 HA DNP A 22 2.571 -1.414 -7.057 1.00 1.00 H new ATOM 344 N TYR A 23 0.901 -2.557 -4.350 1.00 1.00 N ATOM 345 CA TYR A 23 -0.204 -2.124 -3.435 1.00 1.00 C ATOM 346 C TYR A 23 0.584 -1.112 -2.585 1.00 1.00 C ATOM 347 O TYR A 23 0.203 0.020 -2.362 1.00 1.00 O ATOM 348 CB TYR A 23 -0.733 -3.308 -2.529 1.00 1.00 C ATOM 349 CG TYR A 23 -0.842 -4.610 -3.334 1.00 1.00 C ATOM 350 CD1 TYR A 23 -1.563 -4.668 -4.507 1.00 1.00 C ATOM 351 CD2 TYR A 23 -0.206 -5.751 -2.889 1.00 1.00 C ATOM 352 CE1 TYR A 23 -1.649 -5.841 -5.224 1.00 1.00 C ATOM 353 CE2 TYR A 23 -0.291 -6.917 -3.610 1.00 1.00 C ATOM 354 CZ TYR A 23 -1.010 -6.975 -4.774 1.00 1.00 C ATOM 355 OH TYR A 23 -1.088 -8.156 -5.477 1.00 1.00 O ATOM 0 H TYR A 23 1.324 -3.466 -4.163 1.00 1.00 H new ATOM 0 HA TYR A 23 -1.097 -1.753 -3.937 1.00 1.00 H new ATOM 0 HB2 TYR A 23 -0.059 -3.454 -1.685 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.708 -3.048 -2.117 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -2.066 -3.783 -4.868 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.361 -5.727 -1.970 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.219 -5.871 -6.141 1.00 1.00 H new ATOM 0 HE2 TYR A 23 0.217 -7.801 -3.254 1.00 1.00 H new ATOM 0 HH TYR A 23 -0.575 -8.849 -5.011 1.00 1.00 H new ATOM 365 N ARG A 24 1.727 -1.615 -2.184 1.00 1.00 N ATOM 366 CA ARG A 24 2.748 -0.929 -1.346 1.00 1.00 C ATOM 367 C ARG A 24 3.529 0.113 -2.164 1.00 1.00 C ATOM 368 O ARG A 24 4.680 0.404 -1.915 1.00 1.00 O ATOM 369 CB ARG A 24 3.653 -2.029 -0.849 1.00 1.00 C ATOM 370 CG ARG A 24 4.136 -1.799 0.518 1.00 1.00 C ATOM 371 CD ARG A 24 4.966 -0.564 0.749 1.00 1.00 C ATOM 372 NE ARG A 24 6.198 -0.658 -0.085 1.00 1.00 N ATOM 373 CZ ARG A 24 7.345 -0.800 0.521 1.00 1.00 C ATOM 374 NH1 ARG A 24 7.624 0.090 1.420 1.00 1.00 N ATOM 375 NH2 ARG A 24 8.147 -1.791 0.238 1.00 1.00 N ATOM 0 H ARG A 24 2.009 -2.563 -2.434 1.00 1.00 H new ATOM 0 HA ARG A 24 2.294 -0.378 -0.522 1.00 1.00 H new ATOM 0 HB2 ARG A 24 3.117 -2.977 -0.884 1.00 1.00 H new ATOM 0 HB3 ARG A 24 4.507 -2.121 -1.520 1.00 1.00 H new ATOM 0 HG2 ARG A 24 3.271 -1.755 1.180 1.00 1.00 H new ATOM 0 HG3 ARG A 24 4.725 -2.665 0.820 1.00 1.00 H new ATOM 0 HD2 ARG A 24 4.398 0.328 0.486 1.00 1.00 H new ATOM 0 HD3 ARG A 24 5.228 -0.476 1.803 1.00 1.00 H new ATOM 0 HE ARG A 24 6.146 -0.613 -1.103 1.00 1.00 H new ATOM 0 HH11 ARG A 24 6.963 0.842 1.616 1.00 1.00 H new ATOM 0 HH12 ARG A 24 8.505 0.039 1.932 1.00 1.00 H new ATOM 0 HH21 ARG A 24 7.882 -2.475 -0.470 1.00 1.00 H new ATOM 0 HH22 ARG A 24 9.039 -1.881 0.725 1.00 1.00 H new ATOM 389 N LEU A 25 2.854 0.621 -3.140 1.00 1.00 N ATOM 390 CA LEU A 25 3.356 1.655 -4.076 1.00 1.00 C ATOM 391 C LEU A 25 2.426 2.856 -3.995 1.00 1.00 C ATOM 392 O LEU A 25 2.674 3.791 -3.261 1.00 1.00 O ATOM 393 CB LEU A 25 3.355 1.050 -5.478 1.00 1.00 C ATOM 394 CG LEU A 25 3.808 2.043 -6.579 1.00 1.00 C ATOM 395 CD1 LEU A 25 5.220 2.570 -6.304 1.00 1.00 C ATOM 396 CD2 LEU A 25 3.811 1.306 -7.923 1.00 1.00 C ATOM 0 H LEU A 25 1.895 0.337 -3.343 1.00 1.00 H new ATOM 0 HA LEU A 25 4.367 1.978 -3.828 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.012 0.181 -5.491 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.351 0.694 -5.711 1.00 1.00 H new ATOM 0 HG LEU A 25 3.121 2.889 -6.593 1.00 1.00 H new ATOM 0 HD11 LEU A 25 5.510 3.264 -7.093 1.00 1.00 H new ATOM 0 HD12 LEU A 25 5.235 3.086 -5.344 1.00 1.00 H new ATOM 0 HD13 LEU A 25 5.921 1.736 -6.279 1.00 1.00 H new ATOM 0 HD21 LEU A 25 4.127 1.989 -8.712 1.00 1.00 H new ATOM 0 HD22 LEU A 25 4.501 0.463 -7.874 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.807 0.941 -8.140 1.00 1.00 H new ATOM 408 N SER A 26 1.370 2.802 -4.748 1.00 1.00 N ATOM 409 CA SER A 26 0.393 3.917 -4.751 1.00 1.00 C ATOM 410 C SER A 26 -1.022 3.450 -4.529 1.00 1.00 C ATOM 411 O SER A 26 -1.949 4.185 -4.820 1.00 1.00 O ATOM 412 CB SER A 26 0.537 4.622 -6.092 1.00 1.00 C ATOM 413 OG SER A 26 0.491 3.564 -7.049 1.00 1.00 O ATOM 0 H SER A 26 1.140 2.025 -5.368 1.00 1.00 H new ATOM 0 HA SER A 26 0.603 4.594 -3.923 1.00 1.00 H new ATOM 0 HB2 SER A 26 -0.267 5.340 -6.253 1.00 1.00 H new ATOM 0 HB3 SER A 26 1.475 5.174 -6.153 1.00 1.00 H new ATOM 0 HG SER A 26 0.576 3.936 -7.952 1.00 1.00 H new ATOM 419 N PHE A 27 -1.163 2.251 -4.032 1.00 1.00 N ATOM 420 CA PHE A 27 -2.572 1.768 -3.798 1.00 1.00 C ATOM 421 C PHE A 27 -2.953 1.810 -2.315 1.00 1.00 C ATOM 422 O PHE A 27 -4.062 2.187 -1.992 1.00 1.00 O ATOM 423 CB PHE A 27 -2.787 0.311 -4.236 1.00 1.00 C ATOM 424 CG PHE A 27 -2.301 -0.061 -5.657 1.00 1.00 C ATOM 425 CD1 PHE A 27 -1.608 0.786 -6.508 1.00 1.00 C ATOM 426 CD2 PHE A 27 -2.575 -1.340 -6.091 1.00 1.00 C ATOM 427 CE1 PHE A 27 -1.202 0.353 -7.749 1.00 1.00 C ATOM 428 CE2 PHE A 27 -2.172 -1.774 -7.330 1.00 1.00 C ATOM 429 CZ PHE A 27 -1.486 -0.928 -8.159 1.00 1.00 C ATOM 0 H PHE A 27 -0.412 1.606 -3.785 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.187 2.444 -4.392 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.281 -0.338 -3.521 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.852 0.089 -4.170 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -1.385 1.795 -6.194 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.117 -2.014 -5.444 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -0.659 1.020 -8.402 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -2.396 -2.781 -7.650 1.00 1.00 H new ATOM 0 HZ PHE A 27 -1.168 -1.267 -9.134 1.00 1.00 H new ATOM 439 N CYS A 28 -2.035 1.434 -1.459 1.00 1.00 N ATOM 440 CA CYS A 28 -2.343 1.443 0.009 1.00 1.00 C ATOM 441 C CYS A 28 -1.490 2.579 0.605 1.00 1.00 C ATOM 442 O CYS A 28 -0.832 2.467 1.629 1.00 1.00 O ATOM 443 CB CYS A 28 -1.929 0.108 0.639 1.00 1.00 C ATOM 444 SG CYS A 28 -1.673 -1.352 -0.409 1.00 1.00 S ATOM 0 H CYS A 28 -1.095 1.124 -1.707 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.407 1.587 0.196 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -1.002 0.281 1.185 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.689 -0.152 1.376 1.00 1.00 H new ATOM 449 N ARG A 29 -1.546 3.660 -0.111 1.00 1.00 N ATOM 450 CA ARG A 29 -0.810 4.893 0.267 1.00 1.00 C ATOM 451 C ARG A 29 -0.561 5.142 1.754 1.00 1.00 C ATOM 452 O ARG A 29 0.563 5.310 2.183 1.00 1.00 O ATOM 453 CB ARG A 29 -1.569 6.073 -0.326 1.00 1.00 C ATOM 454 CG ARG A 29 -0.847 6.495 -1.668 1.00 1.00 C ATOM 455 CD ARG A 29 -1.677 6.111 -2.881 1.00 1.00 C ATOM 456 NE ARG A 29 -2.733 7.141 -3.093 1.00 1.00 N ATOM 457 CZ ARG A 29 -3.146 7.392 -4.299 1.00 1.00 C ATOM 458 NH1 ARG A 29 -2.439 8.131 -5.103 1.00 1.00 N ATOM 459 NH2 ARG A 29 -4.279 6.850 -4.598 1.00 1.00 N ATOM 0 H ARG A 29 -2.089 3.743 -0.971 1.00 1.00 H new ATOM 0 HA ARG A 29 0.196 4.763 -0.132 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.606 5.800 -0.521 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -1.586 6.907 0.376 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -0.674 7.571 -1.668 1.00 1.00 H new ATOM 0 HG3 ARG A 29 0.130 6.015 -1.725 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -1.042 6.036 -3.763 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -2.131 5.132 -2.731 1.00 1.00 H new ATOM 0 HE ARG A 29 -3.128 7.644 -2.299 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -1.550 8.520 -4.789 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -2.774 8.321 -6.048 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -4.770 6.280 -3.909 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -4.683 6.991 -5.524 1.00 1.00 H new ATOM 473 N LYS A 30 -1.642 5.147 2.476 1.00 1.00 N ATOM 474 CA LYS A 30 -1.558 5.394 3.955 1.00 1.00 C ATOM 475 C LYS A 30 -1.552 4.047 4.634 1.00 1.00 C ATOM 476 O LYS A 30 -0.784 3.779 5.537 1.00 1.00 O ATOM 477 CB LYS A 30 -2.768 6.259 4.364 1.00 1.00 C ATOM 478 CG LYS A 30 -2.510 7.558 3.585 1.00 1.00 C ATOM 479 CD LYS A 30 -3.440 8.708 3.956 1.00 1.00 C ATOM 480 CE LYS A 30 -2.713 9.951 3.423 1.00 1.00 C ATOM 481 NZ LYS A 30 -1.422 10.155 4.168 1.00 1.00 N ATOM 0 H LYS A 30 -2.583 4.992 2.115 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.655 5.930 4.246 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.714 5.796 4.083 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.803 6.429 5.440 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -1.480 7.871 3.754 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.610 7.354 2.519 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -4.422 8.592 3.498 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -3.595 8.766 5.033 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -2.513 9.836 2.358 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -3.349 10.829 3.535 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -1.240 11.173 4.275 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -1.490 9.715 5.108 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -0.642 9.718 3.637 1.00 1.00 H new ATOM 495 N THR A 31 -2.449 3.247 4.147 1.00 1.00 N ATOM 496 CA THR A 31 -2.633 1.862 4.629 1.00 1.00 C ATOM 497 C THR A 31 -1.289 1.181 4.901 1.00 1.00 C ATOM 498 O THR A 31 -1.221 0.363 5.804 1.00 1.00 O ATOM 499 CB THR A 31 -3.445 1.140 3.559 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.790 1.486 3.849 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.477 -0.333 3.727 1.00 1.00 C ATOM 0 H THR A 31 -3.090 3.512 3.400 1.00 1.00 H new ATOM 0 HA THR A 31 -3.160 1.841 5.583 1.00 1.00 H new ATOM 0 HB THR A 31 -3.028 1.403 2.587 1.00 1.00 H new ATOM 0 HG1 THR A 31 -5.385 1.059 3.198 1.00 1.00 H new ATOM 0 HG21 THR A 31 -4.073 -0.777 2.930 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.461 -0.726 3.683 1.00 1.00 H new ATOM 0 HG23 THR A 31 -3.920 -0.580 4.692 1.00 1.00 H new ATOM 509 N CYS A 32 -0.276 1.512 4.127 1.00 1.00 N ATOM 510 CA CYS A 32 1.055 0.864 4.379 1.00 1.00 C ATOM 511 C CYS A 32 2.035 1.985 4.679 1.00 1.00 C ATOM 512 O CYS A 32 2.859 1.869 5.565 1.00 1.00 O ATOM 513 CB CYS A 32 1.524 0.066 3.147 1.00 1.00 C ATOM 514 SG CYS A 32 3.137 -0.732 3.373 1.00 1.00 S ATOM 0 H CYS A 32 -0.309 2.180 3.357 1.00 1.00 H new ATOM 0 HA CYS A 32 0.987 0.161 5.209 1.00 1.00 H new ATOM 0 HB2 CYS A 32 0.780 -0.696 2.913 1.00 1.00 H new ATOM 0 HB3 CYS A 32 1.576 0.736 2.288 1.00 1.00 H new ATOM 519 N GLY A 33 1.914 3.034 3.913 1.00 1.00 N ATOM 520 CA GLY A 33 2.800 4.221 4.109 1.00 1.00 C ATOM 521 C GLY A 33 3.691 4.459 2.927 1.00 1.00 C ATOM 522 O GLY A 33 4.892 4.521 3.081 1.00 1.00 O ATOM 0 H GLY A 33 1.237 3.122 3.155 1.00 1.00 H new ATOM 0 HA2 GLY A 33 2.187 5.105 4.285 1.00 1.00 H new ATOM 0 HA3 GLY A 33 3.411 4.074 5.000 1.00 1.00 H new ATOM 526 N THR A 34 3.125 4.588 1.769 1.00 1.00 N ATOM 527 CA THR A 34 3.981 4.828 0.592 1.00 1.00 C ATOM 528 C THR A 34 4.020 6.290 0.163 1.00 1.00 C ATOM 529 O THR A 34 4.916 6.662 -0.573 1.00 1.00 O ATOM 530 CB THR A 34 3.441 3.953 -0.475 1.00 1.00 C ATOM 531 OG1 THR A 34 2.080 4.282 -0.661 1.00 1.00 O ATOM 532 CG2 THR A 34 3.411 2.513 -0.027 1.00 1.00 C ATOM 0 H THR A 34 2.122 4.538 1.589 1.00 1.00 H new ATOM 0 HA THR A 34 5.021 4.595 0.822 1.00 1.00 H new ATOM 0 HB THR A 34 4.061 4.084 -1.362 1.00 1.00 H new ATOM 0 HG1 THR A 34 1.851 4.203 -1.611 1.00 1.00 H new ATOM 0 HG21 THR A 34 3.011 1.891 -0.828 1.00 1.00 H new ATOM 0 HG22 THR A 34 4.422 2.186 0.215 1.00 1.00 H new ATOM 0 HG23 THR A 34 2.778 2.420 0.856 1.00 1.00 H new ATOM 540 N CYS A 35 3.066 7.068 0.606 1.00 1.00 N ATOM 541 CA CYS A 35 2.999 8.499 0.263 1.00 1.00 C ATOM 542 C CYS A 35 3.043 9.360 1.542 1.00 1.00 C ATOM 543 O CYS A 35 2.988 8.780 2.618 1.00 1.00 O ATOM 544 CB CYS A 35 1.723 8.700 -0.460 1.00 1.00 C ATOM 545 SG CYS A 35 0.185 8.358 0.438 1.00 1.00 S ATOM 546 OXT CYS A 35 3.118 10.563 1.355 1.00 1.00 O ATOM 0 H CYS A 35 2.310 6.748 1.212 1.00 1.00 H new ATOM 0 HA CYS A 35 3.847 8.797 -0.354 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.690 9.735 -0.801 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.739 8.071 -1.350 1.00 1.00 H new TER 551 CYS A 35